(3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid

C17H19N3O3 — CID 120953061

IUPAC(3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccn(-c2ccc(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)cc2)n1
InChIInChI=1S/C17H19N3O3/c1-11-9-19(10-15(11)17(22)23)16(21)13-3-5-14(6-4-13)20-8-7-12(2)18-20/h3-8,11,15H,9-10H2,1-2H3,(H,22,23)/t11-,15-/m1/s1
InChIKeyUUAPNFPOTAPFLG-IAQYHMDHSA-N
MW313.36 g/mol
LogP1.97
Rot. Bonds3

About (3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120953061) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID120953061
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccn(-c2ccc(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)cc2)n1
InChIInChI=1S/C17H19N3O3/c1-11-9-19(10-15(11)17(22)23)16(21)13-3-5-14(6-4-13)20-8-7-12(2)18-20/h3-8,11,15H,9-10H2,1-2H3,(H,22,23)/t11-,15-/m1/s1
InChIKeyUUAPNFPOTAPFLG-IAQYHMDHSA-N
XLogP1.97
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120979216
4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721715
(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952745
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
1-[4-(3-methylpyrazol-1-yl)benzoyl]piperidine-3-carboxamide
CID 71895515
(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085428
1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63722081
(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952551
(3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112589
4-methyl-1-(pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 102921512
[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-[4-(3-methylpyrazol-1-yl)phenyl]methanone
CID 23285129
(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952072

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid (CID 120953061) is (3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid is Cc1ccn(-c2ccc(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)cc2)n1.
What is the InChIKey of (3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UUAPNFPOTAPFLG-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-9-19(10-15(11)17(22)23)16(21)13-3-5-14(6-4-13)20-8-7-12(2)18-20/h3-8,11,15H,9-10H2,1-2H3,(H,22,23)/t11-,15-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).